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CAS Number: 128741-29-7
SMILES : CC(C)c1c(cc2c(c1)C(C(=O)C3C2(CCCC3(C)C)C)O)O
CHEM :
MOL FOR: C20 H28 O3
MOL WT : 316.44
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 436.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 182.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.53E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.7E-008 (Modified Grain method)
Subcooled liquid VP: 1.56E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.08E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.159
log Kow used: 4.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.5708 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Benzyl Alcohols
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.97E-010 atm-m3/mole (1.99E-005 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.053E-011 atm-m3/mole (2.080E-006 Pa-m3/mole)
VP: 3.53E-010 mm Hg (source: MPBPVP)
WS: 7.16 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.95 (KowWin est)
Log Kaw used: -8.094 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.044
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5651
Biowin2 (Non-Linear Model) : 0.0584
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1947 (months )
Biowin4 (Primary Survey Model) : 3.1627 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3197
Biowin6 (MITI Non-Linear Model): 0.1147
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9684
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.08E-006 Pa (1.56E-008 mm Hg)
Log Koa (Koawin est ): 13.044
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.44
Octanol/air (Koa) model: 2.72
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.981
Mackay model : 0.991
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.9154 E-12 cm3/molecule-sec
Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.062 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.986 (Junge-Pankow, Mackay avg)
0.995 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3787 L/kg (MCI method)
Log Koc: 3.578 (MCI method)
Koc : 4112 L/kg (Kow method)
Log Koc: 3.614 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.933 (BCF = 857.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7566 days (HL = 0.1751 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.867 (BCF = 73.63)
Log BAF Arnot-Gobas method (upper trophic) = 1.867 (BAF = 73.64)
log Kow used: 4.95 (estimated)
Volatilization from Water:
Henry LC: 1.97E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.287E+006 hours (2.203E+005 days)
Half-Life from Model Lake : 5.767E+007 hours (2.403E+006 days)
Removal In Wastewater Treatment:
Total removal: 76.05 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 75.39 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0289 2.12 1000
Water 11 1.44e+003 1000
Soil 86 2.88e+003 1000
Sediment 3.01 1.3e+004 0
Persistence Time: 2.13e+003 hr